1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene

C19H2ClF13 — CID 46850477

IUPAC1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(CCl)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C19H2ClF13/c20-1-2-7(21)9(23)3(10(24)8(2)22)4-11(25)13(27)5(14(28)12(4)26)6-15(29)17(31)19(33)18(32)16(6)30/h1H2
InChIKeyGIGOFNRMVNXLMJ-UHFFFAOYSA-N
MW512.65 g/mol
LogP7.57
Rot. Bonds3

About 1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene

1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene (PubChem CID 46850477) has the molecular formula C19H2ClF13 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
PubChem CID46850477
Molecular FormulaC19H2ClF13
Molecular Weight512.65 g/mol
Exact Mass511.96
IUPAC Name1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(CCl)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C19H2ClF13/c20-1-2-7(21)9(23)3(10(24)8(2)22)4-11(25)13(27)5(14(28)12(4)26)6-15(29)17(31)19(33)18(32)16(6)30/h1H2
InChIKeyGIGOFNRMVNXLMJ-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene?
The IUPAC name of 1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene (CID 46850477) is 1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene.
What is the SMILES notation for 1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene?
The canonical SMILES for 1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene is Fc1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(CCl)c(F)c3F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene?
The InChIKey is GIGOFNRMVNXLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H2ClF13/c20-1-2-7(21)9(23)3(10(24)8(2)22)4-11(25)13(27)5(14(28)12(4)26)6-15(29)17(31)19(33)18(32)16(6)30/h1H2.
What are the key properties of 1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene?
1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene has a molecular weight of 512.65 g/mol, XLogP of 7.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene is sourced from PubChem (CID 46850477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).